USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 381 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.108 K(o=-0.11,f=-1) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 120:sc= -0.93 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.406 X(o=-0.41,f=-0.099) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0132 USER MOD Single : A 37 SER OG : rot 86:sc= 0.272 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 58 GLN : amide:sc= -0.135 X(o=-0.14,f=-0.008) USER MOD Single : A 61 LYS NZ :NH3+ -139:sc= 0 (180deg=-0.53) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 81:sc= 0.549 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.413) USER MOD ----------------------------------------------------------------- ATOM 163 N ARG A 11 -4.760 -6.601 0.234 1.00 0.00 N ATOM 164 CA ARG A 11 -5.647 -5.695 -0.485 1.00 0.00 C ATOM 165 C ARG A 11 -5.682 -4.322 0.181 1.00 0.00 C ATOM 166 O ARG A 11 -5.864 -3.304 -0.486 1.00 0.00 O ATOM 167 CB ARG A 11 -7.060 -6.275 -0.557 1.00 0.00 C ATOM 168 CG ARG A 11 -7.915 -5.661 -1.653 1.00 0.00 C ATOM 169 CD ARG A 11 -8.150 -6.639 -2.794 1.00 0.00 C ATOM 170 NE ARG A 11 -6.954 -6.826 -3.610 1.00 0.00 N ATOM 171 CZ ARG A 11 -6.794 -7.827 -4.472 1.00 0.00 C ATOM 172 NH1 ARG A 11 -7.752 -8.732 -4.635 1.00 0.00 N ATOM 173 NH2 ARG A 11 -5.674 -7.925 -5.174 1.00 0.00 N ATOM 0 HA ARG A 11 -5.259 -5.579 -1.497 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.994 -7.351 -0.719 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.554 -6.127 0.403 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.873 -5.350 -1.237 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.428 -4.764 -2.036 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.466 -7.600 -2.388 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.964 -6.275 -3.421 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.197 -6.150 -3.514 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.616 -8.662 -4.098 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.624 -9.497 -5.297 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.934 -7.233 -5.054 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.552 -8.692 -5.835 1.00 0.00 H new ATOM 187 N LYS A 12 -5.507 -4.302 1.499 1.00 0.00 N ATOM 188 CA LYS A 12 -5.520 -3.053 2.254 1.00 0.00 C ATOM 189 C LYS A 12 -4.485 -2.074 1.709 1.00 0.00 C ATOM 190 O LYS A 12 -4.725 -0.869 1.658 1.00 0.00 O ATOM 191 CB LYS A 12 -5.253 -3.322 3.736 1.00 0.00 C ATOM 192 CG LYS A 12 -6.516 -3.395 4.579 1.00 0.00 C ATOM 193 CD LYS A 12 -7.483 -4.440 4.046 1.00 0.00 C ATOM 194 CE LYS A 12 -8.889 -4.227 4.588 1.00 0.00 C ATOM 195 NZ LYS A 12 -9.896 -4.132 3.495 1.00 0.00 N ATOM 0 H LYS A 12 -5.355 -5.136 2.066 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.508 -2.606 2.146 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.706 -4.260 3.834 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.609 -2.535 4.129 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.253 -3.633 5.610 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.003 -2.420 4.591 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.502 -4.398 2.957 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.133 -5.435 4.321 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.151 -5.050 5.252 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.914 -3.315 5.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.841 -3.987 3.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.661 -3.331 2.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.891 -5.012 2.940 1.00 0.00 H new ATOM 209 N LEU A 13 -3.334 -2.599 1.302 1.00 0.00 N ATOM 210 CA LEU A 13 -2.266 -1.765 0.761 1.00 0.00 C ATOM 211 C LEU A 13 -2.760 -0.957 -0.435 1.00 0.00 C ATOM 212 O LEU A 13 -2.458 0.229 -0.564 1.00 0.00 O ATOM 213 CB LEU A 13 -1.072 -2.629 0.351 1.00 0.00 C ATOM 214 CG LEU A 13 0.299 -1.985 0.568 1.00 0.00 C ATOM 215 CD1 LEU A 13 0.352 -0.606 -0.072 1.00 0.00 C ATOM 216 CD2 LEU A 13 0.615 -1.897 2.054 1.00 0.00 C ATOM 0 H LEU A 13 -3.117 -3.595 1.336 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.951 -1.071 1.540 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.110 -3.563 0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.173 -2.885 -0.704 1.00 0.00 H new ATOM 0 HG LEU A 13 1.052 -2.612 0.091 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.335 -0.165 0.094 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.170 -0.695 -1.143 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.411 0.032 0.374 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.593 -1.437 2.191 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.143 -1.293 2.552 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.622 -2.898 2.485 1.00 0.00 H new ATOM 228 N LYS A 14 -3.523 -1.609 -1.305 1.00 0.00 N ATOM 229 CA LYS A 14 -4.061 -0.952 -2.490 1.00 0.00 C ATOM 230 C LYS A 14 -5.210 -0.019 -2.123 1.00 0.00 C ATOM 231 O LYS A 14 -5.213 1.153 -2.497 1.00 0.00 O ATOM 232 CB LYS A 14 -4.542 -1.993 -3.503 1.00 0.00 C ATOM 233 CG LYS A 14 -4.727 -1.435 -4.905 1.00 0.00 C ATOM 234 CD LYS A 14 -5.821 -2.174 -5.659 1.00 0.00 C ATOM 235 CE LYS A 14 -7.163 -1.471 -5.525 1.00 0.00 C ATOM 236 NZ LYS A 14 -8.304 -2.410 -5.713 1.00 0.00 N ATOM 0 H LYS A 14 -3.783 -2.591 -1.212 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.263 -0.359 -2.937 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.824 -2.812 -3.539 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.488 -2.412 -3.160 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.976 -0.376 -4.846 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.789 -1.512 -5.455 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.552 -2.248 -6.713 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.903 -3.192 -5.278 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.233 -1.007 -4.541 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.228 -0.669 -6.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.200 -1.892 -5.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.252 -2.834 -6.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.257 -3.161 -4.995 1.00 0.00 H new ATOM 250 N GLN A 15 -6.185 -0.550 -1.391 1.00 0.00 N ATOM 251 CA GLN A 15 -7.346 0.228 -0.973 1.00 0.00 C ATOM 252 C GLN A 15 -6.931 1.426 -0.123 1.00 0.00 C ATOM 253 O GLN A 15 -7.415 2.539 -0.324 1.00 0.00 O ATOM 254 CB GLN A 15 -8.320 -0.653 -0.191 1.00 0.00 C ATOM 255 CG GLN A 15 -9.635 0.035 0.137 1.00 0.00 C ATOM 256 CD GLN A 15 -10.783 -0.460 -0.720 1.00 0.00 C ATOM 257 OE1 GLN A 15 -10.574 -0.990 -1.812 1.00 0.00 O ATOM 258 NE2 GLN A 15 -12.005 -0.292 -0.229 1.00 0.00 N ATOM 0 H GLN A 15 -6.193 -1.520 -1.074 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.840 0.601 -1.870 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.525 -1.554 -0.769 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.845 -0.971 0.737 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.874 -0.129 1.188 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.522 1.110 -0.000 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.133 0.152 0.680 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -12.816 -0.607 -0.761 1.00 0.00 H new ATOM 267 N ARG A 16 -6.034 1.191 0.828 1.00 0.00 N ATOM 268 CA ARG A 16 -5.560 2.254 1.705 1.00 0.00 C ATOM 269 C ARG A 16 -4.774 3.296 0.916 1.00 0.00 C ATOM 270 O ARG A 16 -4.909 4.497 1.150 1.00 0.00 O ATOM 271 CB ARG A 16 -4.689 1.679 2.825 1.00 0.00 C ATOM 272 CG ARG A 16 -4.605 2.577 4.049 1.00 0.00 C ATOM 273 CD ARG A 16 -5.520 2.092 5.163 1.00 0.00 C ATOM 274 NE ARG A 16 -6.879 1.841 4.687 1.00 0.00 N ATOM 275 CZ ARG A 16 -7.945 1.786 5.482 1.00 0.00 C ATOM 276 NH1 ARG A 16 -7.817 1.962 6.792 1.00 0.00 N ATOM 277 NH2 ARG A 16 -9.145 1.554 4.966 1.00 0.00 N ATOM 0 H ARG A 16 -5.622 0.276 1.011 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.430 2.737 2.149 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.087 0.709 3.122 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.684 1.507 2.441 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.577 2.607 4.409 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.876 3.596 3.773 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.113 1.178 5.594 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.547 2.836 5.959 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.019 1.700 3.687 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.897 2.141 7.195 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.638 1.918 7.395 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.250 1.418 3.961 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.962 1.512 5.575 1.00 0.00 H new ATOM 291 N VAL A 17 -3.953 2.830 -0.019 1.00 0.00 N ATOM 292 CA VAL A 17 -3.150 3.727 -0.839 1.00 0.00 C ATOM 293 C VAL A 17 -4.034 4.562 -1.763 1.00 0.00 C ATOM 294 O VAL A 17 -3.931 5.787 -1.790 1.00 0.00 O ATOM 295 CB VAL A 17 -2.110 2.944 -1.675 1.00 0.00 C ATOM 296 CG1 VAL A 17 -1.629 3.758 -2.870 1.00 0.00 C ATOM 297 CG2 VAL A 17 -0.933 2.535 -0.805 1.00 0.00 C ATOM 0 H VAL A 17 -3.827 1.839 -0.227 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.618 4.395 -0.162 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.596 2.047 -2.057 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.899 3.178 -3.435 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.477 3.999 -3.511 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.166 4.680 -2.519 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.210 1.985 -1.407 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.459 3.425 -0.392 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.285 1.901 0.009 1.00 0.00 H new ATOM 307 N ILE A 18 -4.904 3.897 -2.519 1.00 0.00 N ATOM 308 CA ILE A 18 -5.795 4.593 -3.441 1.00 0.00 C ATOM 309 C ILE A 18 -6.604 5.666 -2.719 1.00 0.00 C ATOM 310 O ILE A 18 -6.839 6.748 -3.258 1.00 0.00 O ATOM 311 CB ILE A 18 -6.758 3.619 -4.152 1.00 0.00 C ATOM 312 CG1 ILE A 18 -7.658 2.911 -3.136 1.00 0.00 C ATOM 313 CG2 ILE A 18 -5.974 2.603 -4.973 1.00 0.00 C ATOM 314 CD1 ILE A 18 -8.690 2.006 -3.773 1.00 0.00 C ATOM 0 H ILE A 18 -5.010 2.883 -2.511 1.00 0.00 H new ATOM 0 HA ILE A 18 -5.162 5.065 -4.192 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.393 4.193 -4.827 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.037 2.322 -2.461 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -8.168 3.660 -2.530 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.667 1.923 -5.468 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.378 3.123 -5.723 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.315 2.035 -4.316 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.292 1.537 -2.995 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.335 2.593 -4.427 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.187 1.235 -4.357 1.00 0.00 H new ATOM 326 N GLN A 19 -7.023 5.361 -1.496 1.00 0.00 N ATOM 327 CA GLN A 19 -7.800 6.300 -0.699 1.00 0.00 C ATOM 328 C GLN A 19 -6.923 7.449 -0.205 1.00 0.00 C ATOM 329 O GLN A 19 -7.396 8.570 -0.027 1.00 0.00 O ATOM 330 CB GLN A 19 -8.440 5.585 0.493 1.00 0.00 C ATOM 331 CG GLN A 19 -9.705 4.820 0.137 1.00 0.00 C ATOM 332 CD GLN A 19 -10.853 5.122 1.078 1.00 0.00 C ATOM 333 OE1 GLN A 19 -11.059 4.423 2.070 1.00 0.00 O ATOM 334 NE2 GLN A 19 -11.611 6.169 0.771 1.00 0.00 N ATOM 0 H GLN A 19 -6.837 4.470 -1.036 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.587 6.711 -1.332 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.716 4.893 0.922 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.674 6.320 1.263 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.001 5.068 -0.882 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.496 3.750 0.156 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -11.405 6.722 -0.061 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.399 6.420 1.368 1.00 0.00 H new ATOM 343 N TYR A 20 -5.646 7.156 0.018 1.00 0.00 N ATOM 344 CA TYR A 20 -4.703 8.162 0.499 1.00 0.00 C ATOM 345 C TYR A 20 -4.309 9.130 -0.614 1.00 0.00 C ATOM 346 O TYR A 20 -4.199 10.336 -0.387 1.00 0.00 O ATOM 347 CB TYR A 20 -3.454 7.488 1.073 1.00 0.00 C ATOM 348 CG TYR A 20 -3.375 7.538 2.583 1.00 0.00 C ATOM 349 CD1 TYR A 20 -3.739 8.685 3.279 1.00 0.00 C ATOM 350 CD2 TYR A 20 -2.940 6.438 3.313 1.00 0.00 C ATOM 351 CE1 TYR A 20 -3.670 8.734 4.658 1.00 0.00 C ATOM 352 CE2 TYR A 20 -2.869 6.480 4.692 1.00 0.00 C ATOM 353 CZ TYR A 20 -3.235 7.629 5.360 1.00 0.00 C ATOM 354 OH TYR A 20 -3.167 7.675 6.733 1.00 0.00 O ATOM 0 H TYR A 20 -5.240 6.232 -0.126 1.00 0.00 H new ATOM 0 HA TYR A 20 -5.196 8.732 1.286 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.434 6.447 0.751 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.569 7.968 0.656 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.081 9.552 2.733 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.653 5.536 2.794 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.955 9.633 5.184 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.528 5.617 5.244 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.750 6.985 7.113 1.00 0.00 H new ATOM 364 N LEU A 21 -4.095 8.600 -1.814 1.00 0.00 N ATOM 365 CA LEU A 21 -3.709 9.430 -2.953 1.00 0.00 C ATOM 366 C LEU A 21 -4.873 10.310 -3.400 1.00 0.00 C ATOM 367 O LEU A 21 -4.675 11.440 -3.843 1.00 0.00 O ATOM 368 CB LEU A 21 -3.236 8.563 -4.123 1.00 0.00 C ATOM 369 CG LEU A 21 -2.374 7.354 -3.743 1.00 0.00 C ATOM 370 CD1 LEU A 21 -2.778 6.132 -4.555 1.00 0.00 C ATOM 371 CD2 LEU A 21 -0.898 7.661 -3.946 1.00 0.00 C ATOM 0 H LEU A 21 -4.181 7.606 -2.024 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.886 10.069 -2.635 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.112 8.207 -4.665 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.668 9.190 -4.811 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.538 7.138 -2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.155 5.284 -4.271 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.824 5.895 -4.360 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.645 6.340 -5.617 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.304 6.790 -3.670 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.718 7.907 -4.993 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.613 8.507 -3.321 1.00 0.00 H new ATOM 383 N SER A 22 -6.087 9.781 -3.282 1.00 0.00 N ATOM 384 CA SER A 22 -7.283 10.517 -3.676 1.00 0.00 C ATOM 385 C SER A 22 -7.576 11.649 -2.696 1.00 0.00 C ATOM 386 O SER A 22 -7.788 12.792 -3.098 1.00 0.00 O ATOM 387 CB SER A 22 -8.483 9.571 -3.760 1.00 0.00 C ATOM 388 OG SER A 22 -9.129 9.676 -5.017 1.00 0.00 O ATOM 0 H SER A 22 -6.268 8.846 -2.917 1.00 0.00 H new ATOM 0 HA SER A 22 -7.104 10.953 -4.659 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.152 8.544 -3.602 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.190 9.804 -2.964 1.00 0.00 H new ATOM 0 HG SER A 22 -9.891 9.060 -5.046 1.00 0.00 H new ATOM 394 N SER A 23 -7.586 11.322 -1.407 1.00 0.00 N ATOM 395 CA SER A 23 -7.853 12.311 -0.370 1.00 0.00 C ATOM 396 C SER A 23 -6.820 13.433 -0.410 1.00 0.00 C ATOM 397 O SER A 23 -7.135 14.591 -0.136 1.00 0.00 O ATOM 398 CB SER A 23 -7.853 11.648 1.009 1.00 0.00 C ATOM 399 OG SER A 23 -9.064 11.905 1.700 1.00 0.00 O ATOM 0 H SER A 23 -7.412 10.380 -1.057 1.00 0.00 H new ATOM 0 HA SER A 23 -8.837 12.741 -0.557 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.715 10.572 0.899 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.011 12.019 1.594 1.00 0.00 H new ATOM 0 HG SER A 23 -9.039 11.469 2.577 1.00 0.00 H new ATOM 405 N ASN A 24 -5.586 13.080 -0.754 1.00 0.00 N ATOM 406 CA ASN A 24 -4.506 14.056 -0.832 1.00 0.00 C ATOM 407 C ASN A 24 -3.279 13.456 -1.508 1.00 0.00 C ATOM 408 O ASN A 24 -3.145 12.235 -1.603 1.00 0.00 O ATOM 409 CB ASN A 24 -4.138 14.553 0.568 1.00 0.00 C ATOM 410 CG ASN A 24 -3.675 13.431 1.477 1.00 0.00 C ATOM 411 OD1 ASN A 24 -2.497 13.073 1.489 1.00 0.00 O ATOM 412 ND2 ASN A 24 -4.603 12.868 2.243 1.00 0.00 N ATOM 0 H ASN A 24 -5.309 12.125 -0.983 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.854 14.898 -1.430 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.350 15.302 0.489 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.002 15.045 1.014 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.351 12.107 2.874 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.568 13.197 2.201 1.00 0.00 H new ATOM 419 N ARG A 25 -2.386 14.320 -1.978 1.00 0.00 N ATOM 420 CA ARG A 25 -1.168 13.874 -2.647 1.00 0.00 C ATOM 421 C ARG A 25 -0.328 12.999 -1.722 1.00 0.00 C ATOM 422 O ARG A 25 0.288 12.028 -2.159 1.00 0.00 O ATOM 423 CB ARG A 25 -0.346 15.075 -3.120 1.00 0.00 C ATOM 424 CG ARG A 25 -0.266 16.202 -2.100 1.00 0.00 C ATOM 425 CD ARG A 25 1.152 16.727 -1.955 1.00 0.00 C ATOM 426 NE ARG A 25 1.313 17.547 -0.757 1.00 0.00 N ATOM 427 CZ ARG A 25 2.314 18.405 -0.573 1.00 0.00 C ATOM 428 NH1 ARG A 25 3.246 18.558 -1.506 1.00 0.00 N ATOM 429 NH2 ARG A 25 2.384 19.113 0.547 1.00 0.00 N ATOM 0 H ARG A 25 -2.482 15.333 -1.908 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.459 13.281 -3.514 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.664 14.741 -3.359 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.781 15.461 -4.042 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.926 17.015 -2.403 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.623 15.845 -1.134 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.847 15.888 -1.916 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.412 17.316 -2.835 1.00 0.00 H new ATOM 0 HE ARG A 25 0.617 17.457 -0.017 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.197 18.017 -2.369 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.011 19.217 -1.360 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.671 19.000 1.267 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.151 19.770 0.688 1.00 0.00 H new ATOM 520 N ASP A 31 6.963 8.223 -4.424 1.00 0.00 N ATOM 521 CA ASP A 31 7.256 7.026 -5.206 1.00 0.00 C ATOM 522 C ASP A 31 6.960 5.766 -4.400 1.00 0.00 C ATOM 523 O ASP A 31 6.465 5.838 -3.276 1.00 0.00 O ATOM 524 CB ASP A 31 8.719 7.032 -5.652 1.00 0.00 C ATOM 525 CG ASP A 31 8.949 7.901 -6.872 1.00 0.00 C ATOM 526 OD1 ASP A 31 8.088 7.893 -7.778 1.00 0.00 O ATOM 527 OD2 ASP A 31 9.988 8.592 -6.922 1.00 0.00 O ATOM 0 HA ASP A 31 6.615 7.029 -6.088 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.344 7.388 -4.833 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.033 6.012 -5.872 1.00 0.00 H new ATOM 532 N THR A 32 7.268 4.609 -4.981 1.00 0.00 N ATOM 533 CA THR A 32 7.036 3.331 -4.317 1.00 0.00 C ATOM 534 C THR A 32 7.704 3.296 -2.946 1.00 0.00 C ATOM 535 O THR A 32 7.053 3.041 -1.933 1.00 0.00 O ATOM 536 CB THR A 32 7.560 2.182 -5.181 1.00 0.00 C ATOM 537 OG1 THR A 32 8.885 2.441 -5.609 1.00 0.00 O ATOM 538 CG2 THR A 32 6.721 1.928 -6.414 1.00 0.00 C ATOM 0 H THR A 32 7.679 4.531 -5.911 1.00 0.00 H new ATOM 0 HA THR A 32 5.961 3.214 -4.178 1.00 0.00 H new ATOM 0 HB THR A 32 7.516 1.299 -4.544 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.203 1.695 -6.159 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.148 1.101 -6.981 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.703 1.676 -6.116 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.706 2.824 -7.035 1.00 0.00 H new ATOM 546 N GLY A 33 9.008 3.556 -2.921 1.00 0.00 N ATOM 547 CA GLY A 33 9.741 3.550 -1.669 1.00 0.00 C ATOM 548 C GLY A 33 9.274 4.635 -0.718 1.00 0.00 C ATOM 549 O GLY A 33 9.261 4.439 0.497 1.00 0.00 O ATOM 0 H GLY A 33 9.569 3.771 -3.745 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.627 2.578 -1.190 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.803 3.683 -1.873 1.00 0.00 H new ATOM 553 N ILE A 34 8.889 5.780 -1.272 1.00 0.00 N ATOM 554 CA ILE A 34 8.419 6.898 -0.464 1.00 0.00 C ATOM 555 C ILE A 34 7.033 6.616 0.108 1.00 0.00 C ATOM 556 O ILE A 34 6.742 6.960 1.254 1.00 0.00 O ATOM 557 CB ILE A 34 8.369 8.202 -1.283 1.00 0.00 C ATOM 558 CG1 ILE A 34 9.696 8.424 -2.012 1.00 0.00 C ATOM 559 CG2 ILE A 34 8.052 9.385 -0.380 1.00 0.00 C ATOM 560 CD1 ILE A 34 9.708 9.664 -2.880 1.00 0.00 C ATOM 0 H ILE A 34 8.893 5.957 -2.276 1.00 0.00 H new ATOM 0 HA ILE A 34 9.130 7.019 0.353 1.00 0.00 H new ATOM 0 HB ILE A 34 7.577 8.115 -2.026 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.497 8.497 -1.277 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.911 7.554 -2.632 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.020 10.298 -0.974 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.085 9.229 0.098 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.824 9.476 0.385 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.679 9.758 -3.366 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.929 9.585 -3.638 1.00 0.00 H new ATOM 0 HD13 ILE A 34 9.525 10.543 -2.262 1.00 0.00 H new ATOM 572 N LEU A 35 6.183 5.988 -0.697 1.00 0.00 N ATOM 573 CA LEU A 35 4.827 5.658 -0.272 1.00 0.00 C ATOM 574 C LEU A 35 4.846 4.615 0.841 1.00 0.00 C ATOM 575 O LEU A 35 4.189 4.778 1.869 1.00 0.00 O ATOM 576 CB LEU A 35 4.009 5.142 -1.457 1.00 0.00 C ATOM 577 CG LEU A 35 2.521 5.498 -1.424 1.00 0.00 C ATOM 578 CD1 LEU A 35 1.785 4.823 -2.571 1.00 0.00 C ATOM 579 CD2 LEU A 35 1.906 5.102 -0.090 1.00 0.00 C ATOM 0 H LEU A 35 6.409 5.697 -1.648 1.00 0.00 H new ATOM 0 HA LEU A 35 4.362 6.566 0.112 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.441 5.538 -2.376 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.106 4.057 -1.500 1.00 0.00 H new ATOM 0 HG LEU A 35 2.424 6.577 -1.540 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.728 5.088 -2.531 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.207 5.155 -3.520 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.892 3.742 -2.485 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.848 5.363 -0.085 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.015 4.027 0.056 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.414 5.631 0.716 1.00 0.00 H new ATOM 591 N ALA A 36 5.603 3.542 0.628 1.00 0.00 N ATOM 592 CA ALA A 36 5.707 2.470 1.612 1.00 0.00 C ATOM 593 C ALA A 36 6.151 3.006 2.969 1.00 0.00 C ATOM 594 O ALA A 36 5.540 2.707 3.995 1.00 0.00 O ATOM 595 CB ALA A 36 6.674 1.401 1.126 1.00 0.00 C ATOM 0 H ALA A 36 6.153 3.392 -0.218 1.00 0.00 H new ATOM 0 HA ALA A 36 4.718 2.027 1.732 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.742 0.607 1.870 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.315 0.986 0.184 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.659 1.843 0.975 1.00 0.00 H new ATOM 601 N SER A 37 7.216 3.801 2.967 1.00 0.00 N ATOM 602 CA SER A 37 7.743 4.379 4.198 1.00 0.00 C ATOM 603 C SER A 37 6.679 5.210 4.910 1.00 0.00 C ATOM 604 O SER A 37 6.452 5.048 6.109 1.00 0.00 O ATOM 605 CB SER A 37 8.966 5.247 3.895 1.00 0.00 C ATOM 606 OG SER A 37 10.055 4.456 3.450 1.00 0.00 O ATOM 0 H SER A 37 7.731 4.060 2.126 1.00 0.00 H new ATOM 0 HA SER A 37 8.039 3.562 4.856 1.00 0.00 H new ATOM 0 HB2 SER A 37 8.713 5.984 3.133 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.255 5.799 4.789 1.00 0.00 H new ATOM 0 HG SER A 37 9.988 4.322 2.481 1.00 0.00 H new ATOM 612 N ASP A 38 6.034 6.099 4.164 1.00 0.00 N ATOM 613 CA ASP A 38 4.995 6.957 4.725 1.00 0.00 C ATOM 614 C ASP A 38 3.808 6.132 5.212 1.00 0.00 C ATOM 615 O ASP A 38 3.250 6.398 6.275 1.00 0.00 O ATOM 616 CB ASP A 38 4.529 7.975 3.681 1.00 0.00 C ATOM 617 CG ASP A 38 4.041 9.264 4.311 1.00 0.00 C ATOM 618 OD1 ASP A 38 4.705 9.758 5.246 1.00 0.00 O ATOM 619 OD2 ASP A 38 2.993 9.781 3.868 1.00 0.00 O ATOM 0 H ASP A 38 6.211 6.245 3.170 1.00 0.00 H new ATOM 0 HA ASP A 38 5.418 7.487 5.578 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.351 8.195 2.999 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.728 7.539 3.084 1.00 0.00 H new ATOM 624 N LEU A 39 3.427 5.131 4.425 1.00 0.00 N ATOM 625 CA LEU A 39 2.305 4.268 4.775 1.00 0.00 C ATOM 626 C LEU A 39 2.570 3.530 6.085 1.00 0.00 C ATOM 627 O LEU A 39 1.693 3.438 6.944 1.00 0.00 O ATOM 628 CB LEU A 39 2.036 3.264 3.651 1.00 0.00 C ATOM 629 CG LEU A 39 0.560 2.987 3.362 1.00 0.00 C ATOM 630 CD1 LEU A 39 -0.152 4.262 2.935 1.00 0.00 C ATOM 631 CD2 LEU A 39 0.420 1.914 2.293 1.00 0.00 C ATOM 0 H LEU A 39 3.879 4.898 3.541 1.00 0.00 H new ATOM 0 HA LEU A 39 1.424 4.896 4.908 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.505 3.631 2.738 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.523 2.322 3.903 1.00 0.00 H new ATOM 0 HG LEU A 39 0.093 2.625 4.278 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.201 4.043 2.734 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.082 5.002 3.732 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.316 4.655 2.032 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.637 1.729 2.099 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.904 2.249 1.376 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.892 0.994 2.637 1.00 0.00 H new ATOM 643 N GLN A 40 3.783 3.005 6.231 1.00 0.00 N ATOM 644 CA GLN A 40 4.158 2.273 7.437 1.00 0.00 C ATOM 645 C GLN A 40 4.381 3.225 8.610 1.00 0.00 C ATOM 646 O GLN A 40 4.166 2.860 9.766 1.00 0.00 O ATOM 647 CB GLN A 40 5.421 1.443 7.188 1.00 0.00 C ATOM 648 CG GLN A 40 6.662 2.278 6.913 1.00 0.00 C ATOM 649 CD GLN A 40 7.933 1.607 7.399 1.00 0.00 C ATOM 650 OE1 GLN A 40 8.087 0.391 7.290 1.00 0.00 O ATOM 651 NE2 GLN A 40 8.850 2.400 7.939 1.00 0.00 N ATOM 0 H GLN A 40 4.522 3.072 5.531 1.00 0.00 H new ATOM 0 HA GLN A 40 3.337 1.602 7.691 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.606 0.811 8.056 1.00 0.00 H new ATOM 0 HB3 GLN A 40 5.247 0.779 6.341 1.00 0.00 H new ATOM 0 HG2 GLN A 40 6.740 2.465 5.842 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.558 3.248 7.399 1.00 0.00 H new ATOM 0 HE21 GLN A 40 8.679 3.403 8.009 1.00 0.00 H new ATOM 0 HE22 GLN A 40 9.725 2.006 8.284 1.00 0.00 H new ATOM 660 N ARG A 41 4.814 4.444 8.307 1.00 0.00 N ATOM 661 CA ARG A 41 5.066 5.443 9.340 1.00 0.00 C ATOM 662 C ARG A 41 3.771 5.842 10.040 1.00 0.00 C ATOM 663 O ARG A 41 3.703 5.880 11.269 1.00 0.00 O ATOM 664 CB ARG A 41 5.735 6.679 8.733 1.00 0.00 C ATOM 665 CG ARG A 41 7.101 6.984 9.326 1.00 0.00 C ATOM 666 CD ARG A 41 8.202 6.196 8.632 1.00 0.00 C ATOM 667 NE ARG A 41 9.210 7.070 8.038 1.00 0.00 N ATOM 668 CZ ARG A 41 10.183 7.657 8.730 1.00 0.00 C ATOM 669 NH1 ARG A 41 10.285 7.466 10.039 1.00 0.00 N ATOM 670 NH2 ARG A 41 11.060 8.436 8.111 1.00 0.00 N ATOM 0 H ARG A 41 4.998 4.764 7.356 1.00 0.00 H new ATOM 0 HA ARG A 41 5.736 5.003 10.079 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.839 6.534 7.658 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.085 7.542 8.877 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.306 8.051 9.239 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.098 6.746 10.390 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.679 5.529 9.351 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.764 5.568 7.856 1.00 0.00 H new ATOM 0 HE ARG A 41 9.165 7.240 7.033 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.615 6.866 10.521 1.00 0.00 H new ATOM 0 HH12 ARG A 41 11.033 7.919 10.564 1.00 0.00 H new ATOM 0 HH21 ARG A 41 10.988 8.585 7.104 1.00 0.00 H new ATOM 0 HH22 ARG A 41 11.806 8.886 8.641 1.00 0.00 H new ATOM 684 N LEU A 42 2.744 6.138 9.251 1.00 0.00 N ATOM 685 CA LEU A 42 1.451 6.533 9.797 1.00 0.00 C ATOM 686 C LEU A 42 0.725 5.334 10.402 1.00 0.00 C ATOM 687 O LEU A 42 -0.081 5.484 11.321 1.00 0.00 O ATOM 688 CB LEU A 42 0.586 7.179 8.711 1.00 0.00 C ATOM 689 CG LEU A 42 0.385 6.335 7.451 1.00 0.00 C ATOM 690 CD1 LEU A 42 -0.899 5.527 7.553 1.00 0.00 C ATOM 691 CD2 LEU A 42 0.361 7.221 6.214 1.00 0.00 C ATOM 0 H LEU A 42 2.782 6.112 8.232 1.00 0.00 H new ATOM 0 HA LEU A 42 1.628 7.263 10.587 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.392 7.408 9.136 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.039 8.128 8.425 1.00 0.00 H new ATOM 0 HG LEU A 42 1.222 5.643 7.362 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.027 4.932 6.649 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.845 4.866 8.418 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.746 6.203 7.666 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.217 6.604 5.327 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.457 7.936 6.295 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.306 7.758 6.133 1.00 0.00 H new ATOM 929 N ARG A 56 7.736 -3.193 1.908 1.00 0.00 N ATOM 930 CA ARG A 56 8.231 -2.351 0.827 1.00 0.00 C ATOM 931 C ARG A 56 7.870 -2.945 -0.530 1.00 0.00 C ATOM 932 O ARG A 56 7.460 -2.229 -1.443 1.00 0.00 O ATOM 933 CB ARG A 56 9.748 -2.183 0.938 1.00 0.00 C ATOM 934 CG ARG A 56 10.183 -1.373 2.148 1.00 0.00 C ATOM 935 CD ARG A 56 10.467 0.074 1.779 1.00 0.00 C ATOM 936 NE ARG A 56 11.669 0.579 2.438 1.00 0.00 N ATOM 937 CZ ARG A 56 12.214 1.765 2.177 1.00 0.00 C ATOM 938 NH1 ARG A 56 11.669 2.570 1.273 1.00 0.00 N ATOM 939 NH2 ARG A 56 13.308 2.147 2.821 1.00 0.00 N ATOM 0 HA ARG A 56 7.758 -1.373 0.913 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.212 -3.168 0.985 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.119 -1.699 0.035 1.00 0.00 H new ATOM 0 HG2 ARG A 56 9.404 -1.409 2.910 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.076 -1.820 2.584 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.584 0.157 0.698 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.614 0.693 2.056 1.00 0.00 H new ATOM 0 HE ARG A 56 12.117 -0.012 3.139 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.828 2.281 0.774 1.00 0.00 H new ATOM 0 HH12 ARG A 56 12.091 3.478 1.078 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.732 1.532 3.516 1.00 0.00 H new ATOM 0 HH22 ARG A 56 13.726 3.056 2.621 1.00 0.00 H new ATOM 953 N ILE A 57 8.022 -4.260 -0.654 1.00 0.00 N ATOM 954 CA ILE A 57 7.708 -4.950 -1.899 1.00 0.00 C ATOM 955 C ILE A 57 6.218 -4.865 -2.208 1.00 0.00 C ATOM 956 O ILE A 57 5.822 -4.619 -3.347 1.00 0.00 O ATOM 957 CB ILE A 57 8.128 -6.432 -1.845 1.00 0.00 C ATOM 958 CG1 ILE A 57 9.585 -6.559 -1.396 1.00 0.00 C ATOM 959 CG2 ILE A 57 7.929 -7.091 -3.203 1.00 0.00 C ATOM 960 CD1 ILE A 57 9.847 -7.770 -0.528 1.00 0.00 C ATOM 0 H ILE A 57 8.360 -4.868 0.092 1.00 0.00 H new ATOM 0 HA ILE A 57 8.271 -4.453 -2.689 1.00 0.00 H new ATOM 0 HB ILE A 57 7.498 -6.944 -1.118 1.00 0.00 H new ATOM 0 HG12 ILE A 57 10.225 -6.608 -2.277 1.00 0.00 H new ATOM 0 HG13 ILE A 57 9.867 -5.661 -0.847 1.00 0.00 H new ATOM 0 HG21 ILE A 57 8.230 -8.137 -3.147 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.878 -7.031 -3.486 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.536 -6.578 -3.949 1.00 0.00 H new ATOM 0 HD11 ILE A 57 10.900 -7.796 -0.247 1.00 0.00 H new ATOM 0 HD12 ILE A 57 9.233 -7.713 0.371 1.00 0.00 H new ATOM 0 HD13 ILE A 57 9.597 -8.675 -1.081 1.00 0.00 H new ATOM 972 N GLN A 58 5.395 -5.067 -1.184 1.00 0.00 N ATOM 973 CA GLN A 58 3.947 -5.012 -1.347 1.00 0.00 C ATOM 974 C GLN A 58 3.511 -3.639 -1.848 1.00 0.00 C ATOM 975 O GLN A 58 2.709 -3.532 -2.775 1.00 0.00 O ATOM 976 CB GLN A 58 3.250 -5.330 -0.021 1.00 0.00 C ATOM 977 CG GLN A 58 2.887 -6.798 0.139 1.00 0.00 C ATOM 978 CD GLN A 58 3.802 -7.521 1.108 1.00 0.00 C ATOM 979 OE1 GLN A 58 4.440 -8.512 0.754 1.00 0.00 O ATOM 980 NE2 GLN A 58 3.868 -7.029 2.338 1.00 0.00 N ATOM 0 H GLN A 58 5.706 -5.270 -0.234 1.00 0.00 H new ATOM 0 HA GLN A 58 3.660 -5.759 -2.087 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.900 -5.033 0.802 1.00 0.00 H new ATOM 0 HB3 GLN A 58 2.344 -4.730 0.057 1.00 0.00 H new ATOM 0 HG2 GLN A 58 1.858 -6.878 0.488 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.933 -7.288 -0.833 1.00 0.00 H new ATOM 0 HE21 GLN A 58 3.321 -6.205 2.588 1.00 0.00 H new ATOM 0 HE22 GLN A 58 4.466 -7.475 3.034 1.00 0.00 H new ATOM 989 N VAL A 59 4.052 -2.592 -1.233 1.00 0.00 N ATOM 990 CA VAL A 59 3.722 -1.226 -1.622 1.00 0.00 C ATOM 991 C VAL A 59 4.259 -0.914 -3.013 1.00 0.00 C ATOM 992 O VAL A 59 3.617 -0.212 -3.795 1.00 0.00 O ATOM 993 CB VAL A 59 4.290 -0.202 -0.620 1.00 0.00 C ATOM 994 CG1 VAL A 59 3.824 1.203 -0.967 1.00 0.00 C ATOM 995 CG2 VAL A 59 3.891 -0.567 0.802 1.00 0.00 C ATOM 0 H VAL A 59 4.719 -2.663 -0.465 1.00 0.00 H new ATOM 0 HA VAL A 59 2.635 -1.148 -1.626 1.00 0.00 H new ATOM 0 HB VAL A 59 5.378 -0.225 -0.685 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.236 1.911 -0.248 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.166 1.463 -1.969 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.735 1.244 -0.934 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.301 0.168 1.495 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.804 -0.576 0.884 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.281 -1.555 1.047 1.00 0.00 H new ATOM 1005 N GLU A 60 5.438 -1.445 -3.319 1.00 0.00 N ATOM 1006 CA GLU A 60 6.059 -1.227 -4.620 1.00 0.00 C ATOM 1007 C GLU A 60 5.158 -1.737 -5.738 1.00 0.00 C ATOM 1008 O GLU A 60 4.940 -1.052 -6.737 1.00 0.00 O ATOM 1009 CB GLU A 60 7.418 -1.928 -4.684 1.00 0.00 C ATOM 1010 CG GLU A 60 8.539 -1.141 -4.023 1.00 0.00 C ATOM 1011 CD GLU A 60 9.784 -1.977 -3.799 1.00 0.00 C ATOM 1012 OE1 GLU A 60 9.773 -2.826 -2.882 1.00 0.00 O ATOM 1013 OE2 GLU A 60 10.770 -1.783 -4.540 1.00 0.00 O ATOM 0 H GLU A 60 5.982 -2.029 -2.684 1.00 0.00 H new ATOM 0 HA GLU A 60 6.206 -0.155 -4.753 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.338 -2.903 -4.204 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.677 -2.107 -5.728 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.790 -0.281 -4.644 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.190 -0.752 -3.066 1.00 0.00 H new ATOM 1020 N LYS A 61 4.632 -2.944 -5.560 1.00 0.00 N ATOM 1021 CA LYS A 61 3.748 -3.549 -6.549 1.00 0.00 C ATOM 1022 C LYS A 61 2.365 -2.908 -6.502 1.00 0.00 C ATOM 1023 O LYS A 61 1.676 -2.818 -7.517 1.00 0.00 O ATOM 1024 CB LYS A 61 3.636 -5.056 -6.308 1.00 0.00 C ATOM 1025 CG LYS A 61 4.672 -5.870 -7.065 1.00 0.00 C ATOM 1026 CD LYS A 61 6.081 -5.565 -6.583 1.00 0.00 C ATOM 1027 CE LYS A 61 7.105 -6.473 -7.243 1.00 0.00 C ATOM 1028 NZ LYS A 61 7.210 -7.788 -6.551 1.00 0.00 N ATOM 0 H LYS A 61 4.803 -3.523 -4.738 1.00 0.00 H new ATOM 0 HA LYS A 61 4.174 -3.378 -7.538 1.00 0.00 H new ATOM 0 HB2 LYS A 61 3.739 -5.254 -5.241 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.640 -5.389 -6.599 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.465 -6.933 -6.938 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.597 -5.656 -8.131 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.323 -4.524 -6.799 1.00 0.00 H new ATOM 0 HD3 LYS A 61 6.130 -5.686 -5.501 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.830 -6.632 -8.286 1.00 0.00 H new ATOM 0 HE3 LYS A 61 8.079 -5.983 -7.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 8.209 -8.070 -6.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 6.815 -7.708 -5.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 6.679 -8.505 -7.086 1.00 0.00 H new ATOM 1042 N VAL A 62 1.966 -2.460 -5.314 1.00 0.00 N ATOM 1043 CA VAL A 62 0.668 -1.825 -5.132 1.00 0.00 C ATOM 1044 C VAL A 62 0.642 -0.441 -5.779 1.00 0.00 C ATOM 1045 O VAL A 62 -0.398 0.013 -6.251 1.00 0.00 O ATOM 1046 CB VAL A 62 0.298 -1.712 -3.635 1.00 0.00 C ATOM 1047 CG1 VAL A 62 -0.789 -0.667 -3.411 1.00 0.00 C ATOM 1048 CG2 VAL A 62 -0.142 -3.066 -3.098 1.00 0.00 C ATOM 0 H VAL A 62 2.525 -2.526 -4.464 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.072 -2.458 -5.621 1.00 0.00 H new ATOM 0 HB VAL A 62 1.185 -1.389 -3.090 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -1.027 -0.611 -2.349 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.436 0.305 -3.755 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.683 -0.946 -3.969 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.400 -2.973 -2.043 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.012 -3.413 -3.655 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.671 -3.784 -3.211 1.00 0.00 H new ATOM 1058 N PHE A 63 1.790 0.224 -5.796 1.00 0.00 N ATOM 1059 CA PHE A 63 1.888 1.555 -6.385 1.00 0.00 C ATOM 1060 C PHE A 63 1.742 1.488 -7.903 1.00 0.00 C ATOM 1061 O PHE A 63 1.079 2.330 -8.510 1.00 0.00 O ATOM 1062 CB PHE A 63 3.225 2.200 -6.018 1.00 0.00 C ATOM 1063 CG PHE A 63 3.353 3.624 -6.484 1.00 0.00 C ATOM 1064 CD1 PHE A 63 2.649 4.637 -5.855 1.00 0.00 C ATOM 1065 CD2 PHE A 63 4.177 3.945 -7.551 1.00 0.00 C ATOM 1066 CE1 PHE A 63 2.764 5.947 -6.282 1.00 0.00 C ATOM 1067 CE2 PHE A 63 4.296 5.253 -7.982 1.00 0.00 C ATOM 1068 CZ PHE A 63 3.589 6.255 -7.346 1.00 0.00 C ATOM 0 H PHE A 63 2.664 -0.134 -5.410 1.00 0.00 H new ATOM 0 HA PHE A 63 1.077 2.164 -5.985 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.350 2.168 -4.936 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.034 1.611 -6.450 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.003 4.401 -5.022 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.732 3.165 -8.051 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.209 6.729 -5.784 1.00 0.00 H new ATOM 0 HE2 PHE A 63 4.941 5.491 -8.815 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.681 7.278 -7.680 1.00 0.00 H new ATOM 1078 N SER A 64 2.368 0.487 -8.510 1.00 0.00 N ATOM 1079 CA SER A 64 2.311 0.311 -9.956 1.00 0.00 C ATOM 1080 C SER A 64 0.956 -0.237 -10.397 1.00 0.00 C ATOM 1081 O SER A 64 0.475 0.075 -11.485 1.00 0.00 O ATOM 1082 CB SER A 64 3.427 -0.628 -10.419 1.00 0.00 C ATOM 1083 OG SER A 64 3.755 -0.400 -11.778 1.00 0.00 O ATOM 0 H SER A 64 2.922 -0.217 -8.022 1.00 0.00 H new ATOM 0 HA SER A 64 2.448 1.290 -10.416 1.00 0.00 H new ATOM 0 HB2 SER A 64 4.311 -0.481 -9.799 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.114 -1.663 -10.286 1.00 0.00 H new ATOM 0 HG SER A 64 4.471 -1.011 -12.049 1.00 0.00 H new ATOM 1089 N ILE A 65 0.353 -1.068 -9.551 1.00 0.00 N ATOM 1090 CA ILE A 65 -0.938 -1.672 -9.866 1.00 0.00 C ATOM 1091 C ILE A 65 -2.086 -0.676 -9.701 1.00 0.00 C ATOM 1092 O ILE A 65 -2.972 -0.602 -10.549 1.00 0.00 O ATOM 1093 CB ILE A 65 -1.202 -2.923 -8.999 1.00 0.00 C ATOM 1094 CG1 ILE A 65 -2.303 -3.781 -9.624 1.00 0.00 C ATOM 1095 CG2 ILE A 65 -1.570 -2.533 -7.574 1.00 0.00 C ATOM 1096 CD1 ILE A 65 -2.310 -5.210 -9.128 1.00 0.00 C ATOM 0 H ILE A 65 0.736 -1.338 -8.645 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.894 -1.974 -10.912 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.284 -3.509 -8.960 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -3.271 -3.327 -9.412 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -2.181 -3.781 -10.707 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -1.751 -3.433 -6.986 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.752 -1.967 -7.129 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.471 -1.920 -7.586 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -3.116 -5.760 -9.613 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -1.356 -5.682 -9.364 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -2.463 -5.220 -8.049 1.00 0.00 H new ATOM 1108 N ILE A 66 -2.068 0.089 -8.614 1.00 0.00 N ATOM 1109 CA ILE A 66 -3.119 1.071 -8.364 1.00 0.00 C ATOM 1110 C ILE A 66 -3.288 2.009 -9.556 1.00 0.00 C ATOM 1111 O ILE A 66 -4.396 2.444 -9.864 1.00 0.00 O ATOM 1112 CB ILE A 66 -2.833 1.911 -7.103 1.00 0.00 C ATOM 1113 CG1 ILE A 66 -1.473 2.605 -7.220 1.00 0.00 C ATOM 1114 CG2 ILE A 66 -2.887 1.036 -5.858 1.00 0.00 C ATOM 1115 CD1 ILE A 66 -1.116 3.439 -6.009 1.00 0.00 C ATOM 0 H ILE A 66 -1.344 0.049 -7.897 1.00 0.00 H new ATOM 0 HA ILE A 66 -4.039 0.507 -8.208 1.00 0.00 H new ATOM 0 HB ILE A 66 -3.602 2.679 -7.015 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.701 1.851 -7.373 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -1.474 3.243 -8.104 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.683 1.644 -4.977 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -3.878 0.590 -5.770 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -2.139 0.247 -5.935 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -0.141 3.901 -6.160 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -1.868 4.216 -5.868 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -1.082 2.802 -5.125 1.00 0.00 H new ATOM 1127 N SER A 67 -2.179 2.315 -10.219 1.00 0.00 N ATOM 1128 CA SER A 67 -2.202 3.200 -11.376 1.00 0.00 C ATOM 1129 C SER A 67 -2.789 2.499 -12.600 1.00 0.00 C ATOM 1130 O SER A 67 -3.635 3.056 -13.298 1.00 0.00 O ATOM 1131 CB SER A 67 -0.787 3.692 -11.690 1.00 0.00 C ATOM 1132 OG SER A 67 -0.054 3.926 -10.501 1.00 0.00 O ATOM 0 H SER A 67 -1.253 1.963 -9.975 1.00 0.00 H new ATOM 0 HA SER A 67 -2.838 4.052 -11.133 1.00 0.00 H new ATOM 0 HB2 SER A 67 -0.269 2.953 -12.301 1.00 0.00 H new ATOM 0 HB3 SER A 67 -0.839 4.610 -12.276 1.00 0.00 H new ATOM 0 HG SER A 67 0.298 3.077 -10.161 1.00 0.00 H new ATOM 1138 N SER A 68 -2.326 1.280 -12.860 1.00 0.00 N ATOM 1139 CA SER A 68 -2.797 0.511 -14.009 1.00 0.00 C ATOM 1140 C SER A 68 -4.205 -0.039 -13.786 1.00 0.00 C ATOM 1141 O SER A 68 -5.082 0.117 -14.636 1.00 0.00 O ATOM 1142 CB SER A 68 -1.834 -0.641 -14.302 1.00 0.00 C ATOM 1143 OG SER A 68 -1.688 -0.841 -15.697 1.00 0.00 O ATOM 0 H SER A 68 -1.626 0.803 -12.292 1.00 0.00 H new ATOM 0 HA SER A 68 -2.832 1.187 -14.863 1.00 0.00 H new ATOM 0 HB2 SER A 68 -0.861 -0.428 -13.858 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.203 -1.555 -13.837 1.00 0.00 H new ATOM 0 HG SER A 68 -1.066 -1.581 -15.858 1.00 0.00 H new ATOM 1149 N GLU A 69 -4.415 -0.693 -12.648 1.00 0.00 N ATOM 1150 CA GLU A 69 -5.714 -1.274 -12.328 1.00 0.00 C ATOM 1151 C GLU A 69 -6.803 -0.207 -12.273 1.00 0.00 C ATOM 1152 O GLU A 69 -7.866 -0.362 -12.876 1.00 0.00 O ATOM 1153 CB GLU A 69 -5.648 -2.026 -10.996 1.00 0.00 C ATOM 1154 CG GLU A 69 -6.013 -3.495 -11.111 1.00 0.00 C ATOM 1155 CD GLU A 69 -4.908 -4.323 -11.737 1.00 0.00 C ATOM 1156 OE1 GLU A 69 -4.622 -4.122 -12.936 1.00 0.00 O ATOM 1157 OE2 GLU A 69 -4.329 -5.173 -11.029 1.00 0.00 O ATOM 0 H GLU A 69 -3.702 -0.834 -11.932 1.00 0.00 H new ATOM 0 HA GLU A 69 -5.968 -1.976 -13.122 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.640 -1.941 -10.589 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -6.320 -1.547 -10.284 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -6.239 -3.888 -10.120 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -6.919 -3.595 -11.708 1.00 0.00 H new ATOM 1164 N LYS A 70 -6.537 0.873 -11.547 1.00 0.00 N ATOM 1165 CA LYS A 70 -7.502 1.959 -11.416 1.00 0.00 C ATOM 1166 C LYS A 70 -7.495 2.846 -12.657 1.00 0.00 C ATOM 1167 O LYS A 70 -8.546 3.137 -13.230 1.00 0.00 O ATOM 1168 CB LYS A 70 -7.198 2.796 -10.173 1.00 0.00 C ATOM 1169 CG LYS A 70 -6.913 1.963 -8.933 1.00 0.00 C ATOM 1170 CD LYS A 70 -8.157 1.233 -8.449 1.00 0.00 C ATOM 1171 CE LYS A 70 -8.626 1.760 -7.102 1.00 0.00 C ATOM 1172 NZ LYS A 70 -10.007 1.308 -6.777 1.00 0.00 N ATOM 0 H LYS A 70 -5.664 1.020 -11.041 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.494 1.518 -11.312 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -6.339 3.435 -10.377 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -8.044 3.454 -9.972 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -6.128 1.239 -9.153 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -6.538 2.609 -8.139 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -8.955 1.347 -9.183 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -7.946 0.167 -8.370 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -7.942 1.424 -6.323 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -8.593 2.849 -7.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -10.470 2.015 -6.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -10.552 1.196 -7.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -9.965 0.397 -6.277 1.00 0.00 H new ATOM 1186 N GLU A 71 -6.306 3.271 -13.069 1.00 0.00 N ATOM 1187 CA GLU A 71 -6.164 4.125 -14.243 1.00 0.00 C ATOM 1188 C GLU A 71 -6.930 5.432 -14.061 1.00 0.00 C ATOM 1189 O GLU A 71 -7.839 5.521 -13.236 1.00 0.00 O ATOM 1190 CB GLU A 71 -6.659 3.394 -15.493 1.00 0.00 C ATOM 1191 CG GLU A 71 -5.542 2.980 -16.438 1.00 0.00 C ATOM 1192 CD GLU A 71 -5.936 1.825 -17.336 1.00 0.00 C ATOM 1193 OE1 GLU A 71 -6.136 0.708 -16.815 1.00 0.00 O ATOM 1194 OE2 GLU A 71 -6.046 2.038 -18.562 1.00 0.00 O ATOM 0 H GLU A 71 -5.426 3.038 -12.608 1.00 0.00 H new ATOM 0 HA GLU A 71 -5.107 4.362 -14.366 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -7.214 2.507 -15.189 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -7.356 4.038 -16.028 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -5.257 3.833 -17.054 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -4.664 2.700 -15.856 1.00 0.00 H new